4-[4-(aminomethyl)-2-methoxyphenoxy]-5-chloro-1H-pyrimidin-6-one

C12H12ClN3O3 — CID 114585927

IUPAC4-[4-(aminomethyl)-2-methoxyphenoxy]-5-chloro-1H-pyrimidin-6-one
SMILESCOc1cc(CN)ccc1Oc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C12H12ClN3O3/c1-18-9-4-7(5-14)2-3-8(9)19-12-10(13)11(17)15-6-16-12/h2-4,6H,5,14H2,1H3,(H,15,16,17)
InChIKeyDVQYDGMLFABSBK-UHFFFAOYSA-N
MW281.70 g/mol
LogP1.68
Rot. Bonds4

About 4-[4-(aminomethyl)-2-methoxyphenoxy]-5-chloro-1H-pyrimidin-6-one

4-[4-(aminomethyl)-2-methoxyphenoxy]-5-chloro-1H-pyrimidin-6-one (PubChem CID 114585927) has the molecular formula C12H12ClN3O3 and a molecular weight of 281.70 g/mol. Its IUPAC name is 4-[4-(aminomethyl)-2-methoxyphenoxy]-5-chloro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[4-(aminomethyl)-2-methoxyphenoxy]-5-chloro-1H-pyrimidin-6-one
PubChem CID114585927
Molecular FormulaC12H12ClN3O3
Molecular Weight281.70 g/mol
Exact Mass281.06
IUPAC Name4-[4-(aminomethyl)-2-methoxyphenoxy]-5-chloro-1H-pyrimidin-6-one
SMILESCOc1cc(CN)ccc1Oc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C12H12ClN3O3/c1-18-9-4-7(5-14)2-3-8(9)19-12-10(13)11(17)15-6-16-12/h2-4,6H,5,14H2,1H3,(H,15,16,17)
InChIKeyDVQYDGMLFABSBK-UHFFFAOYSA-N
XLogP1.68
TPSA90.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-(aminomethyl)-2-methylphenoxy]-5-chloro-1H-pyrimidin-6-one
CID 107657400
4-[4-(aminomethyl)-2-methoxyphenoxy]-5-bromo-1H-pyrimidin-6-one
CID 114585934
4-[4-(aminomethyl)-2-chlorophenoxy]-5-methoxy-1H-pyrimidin-6-one
CID 114585951
4-[4-(aminomethyl)-2,6-dimethylphenoxy]-5-chloro-1H-pyrimidin-6-one
CID 114585959
4-[4-(aminomethyl)-2-fluorophenoxy]-5-methoxy-1H-pyrimidin-6-one
CID 107667208
5-chloro-4-(2-methoxy-5-nitrophenoxy)-1H-pyrimidin-6-one
CID 114676324
5-chloro-4-(2-chloro-4-methylphenoxy)-1H-pyrimidin-6-one
CID 114676397
5-chloro-4-(4-fluoro-2-methylphenoxy)-1H-pyrimidin-6-one
CID 114676539
4-(4-bromo-2-fluorophenoxy)-5-chloro-1H-pyrimidin-6-one
CID 114676189
[3-chloro-4-(4-ethyl-2-methoxyphenoxy)phenyl]methanamine
CID 107663669
[4-(3-fluoropropoxy)-3-methoxyphenyl]methanamine
CID 81106628
3-[4-(aminomethyl)-2-methoxyphenoxy]-1-cyclopropylpyrazin-2-one
CID 62929043

Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)-2-methoxyphenoxy]-5-chloro-1H-pyrimidin-6-one?
The IUPAC name of 4-[4-(aminomethyl)-2-methoxyphenoxy]-5-chloro-1H-pyrimidin-6-one (CID 114585927) is 4-[4-(aminomethyl)-2-methoxyphenoxy]-5-chloro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[4-(aminomethyl)-2-methoxyphenoxy]-5-chloro-1H-pyrimidin-6-one?
The canonical SMILES for 4-[4-(aminomethyl)-2-methoxyphenoxy]-5-chloro-1H-pyrimidin-6-one is COc1cc(CN)ccc1Oc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 4-[4-(aminomethyl)-2-methoxyphenoxy]-5-chloro-1H-pyrimidin-6-one?
The InChIKey is DVQYDGMLFABSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O3/c1-18-9-4-7(5-14)2-3-8(9)19-12-10(13)11(17)15-6-16-12/h2-4,6H,5,14H2,1H3,(H,15,16,17).
What are the key properties of 4-[4-(aminomethyl)-2-methoxyphenoxy]-5-chloro-1H-pyrimidin-6-one?
4-[4-(aminomethyl)-2-methoxyphenoxy]-5-chloro-1H-pyrimidin-6-one has a molecular weight of 281.70 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)-2-methoxyphenoxy]-5-chloro-1H-pyrimidin-6-one is sourced from PubChem (CID 114585927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).